10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene

C20H11BrS — CID 126720620

IUPAC10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
SMILESBrc1ccc2c(c1)c1ccccc1c1sc3ccccc3c21
InChIInChI=1S/C20H11BrS/c21-12-9-10-14-17(11-12)13-5-1-2-6-15(13)20-19(14)16-7-3-4-8-18(16)22-20/h1-11H
InChIKeySKHHWAVTSTVUDL-UHFFFAOYSA-N
MW363.28 g/mol
LogP7.12
Rot. Bonds

About 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene

10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 126720620) has the molecular formula C20H11BrS and a molecular weight of 363.28 g/mol. Its IUPAC name is 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
PubChem CID126720620
Molecular FormulaC20H11BrS
Molecular Weight363.28 g/mol
Exact Mass361.98
IUPAC Name10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
SMILESBrc1ccc2c(c1)c1ccccc1c1sc3ccccc3c21
InChIInChI=1S/C20H11BrS/c21-12-9-10-14-17(11-12)13-5-1-2-6-15(13)20-19(14)16-7-3-4-8-18(16)22-20/h1-11H
InChIKeySKHHWAVTSTVUDL-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

molecular bromine;5,14,23-tribromo-9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene;9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159179168
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
4-N,4-N-di(dibenzothiophen-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,4-diamine
CID 163470739
10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 153472047
17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine
CID 122463029
5-N,5-N,18-N,18-N-tetraphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259965
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 89308355
5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 147541455
6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
CID 118616599

Frequently Asked Questions

What is the IUPAC name of 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The IUPAC name of 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene (CID 126720620) is 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene is Brc1ccc2c(c1)c1ccccc1c1sc3ccccc3c21.
What is the InChIKey of 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The InChIKey is SKHHWAVTSTVUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrS/c21-12-9-10-14-17(11-12)13-5-1-2-6-15(13)20-19(14)16-7-3-4-8-18(16)22-20/h1-11H.
What are the key properties of 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 363.28 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 126720620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).